91255
  -OEChem-04232405043D

 31 31  0     1  0  0  0  0  0999 V2000
    0.0710   -1.6648   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.8879    0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.2384    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.2317   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.1108    0.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5605    0.6308   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.3406   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -1.2248    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.9797   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.0460    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.3664   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.3995    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -2.4768   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.4084    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.9947   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.6946   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.9228    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -1.3014    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -2.0742    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.3261    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    2.7417   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.1518   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.2044    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    3.4206   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.7734    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -2.9725   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.9036   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -3.2505   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.1846    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    0.1294   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -1.2853    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91255

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
18
29
20
38
14
23
25
27
31
37
30
22
12
32
8
11
36
19
21
39
3
33
16
10
13
26
24
35
17
28
9
6
2
34
15
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.28
2 -0.36
21 0.15
22 0.36
23 0.36
24 0.15
25 0.15
3 -0.99
4 0.14
5 0.27
6 -0.14
7 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001647700000005

> <PUBCHEM_MMFF94_ENERGY>
47.4214

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413107259947141289
11132069 177 18413102866322380018
11471102 22 18409737274082835881
12032990 46 18337110068982384050
12251169 10 18409730681471631715
12423570 1 10470286005958709349
124424 183 17967809444813428099
13172582 1 18341325669303336734
14251717 144 18341889701936786999
14617773 55 17556282201049702503
15309172 13 18343576343883245070
15490181 7 17690572204764718333
161256 15 17984711012817134510
16945 1 18343866601862172580
18175812 5 18186519942645142111
193761 8 17834949046790763420
20201158 50 18335139761304205747
20511035 2 18045792435524849583
20588541 1 18336829688858298127
20645477 70 18409444813096785639
20671657 1 18122066665525431628
20871998 184 18268699524991274668
20871998 22 18268436728315553470
21029758 27 18333450937414394092
21061003 4 18341892957063165080
21501502 16 18192992853270566351
2334 1 18123466347826535110
23463225 33 18408040719104120068
23526113 38 17829302732575819837
2748010 2 18266440062919406460
3250762 1 17549824382849639718
53812653 11 18343303686584948908
568465 68 18272656761359416515
81228 2 17757570559187367017
8809292 202 18040438797756301955

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.43
2.3
0.95
1.9
0.03
0.02
0.71
1.87
-0.87
-0.55
0.2
0.35
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.971

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$